Results for “molecular-machine-learning”

Molecular machine learning toolkit. Property prediction (ADMET, toxicity), GNNs (GCN, MPNN), MoleculeNet benchmarks, pretrained models, featurization, for drug discovery ML.

Detect poisoned training data and backdoored models across the ML pipeline using statistical analysis, activation clustering, and spectral signatures.

Predict molecular properties, train graph neural networks, and run drug discovery workflows using DeepChem's featurizers, models, and MoleculeNet benchmarks.

Entrena modelos de machine learning con Scikit-learn, LightGBM y XGBoost, desde un baseline hasta un modelo productivo con validación robusta y explicabilidad.

Turn model work into a production ML system with data contracts, reproducible training, quality gates, deployable artifacts, and monitoring.

Explain and apply core ML/AI concepts — model types, training pipelines, evaluation metrics, and neural architectures.

Turns model work into a production ML system with data contracts, reproducible training, quality gates, deployable artifacts, and monitoring.

Molecular featurization for ML (100+ featurizers). ECFP, MACCS, descriptors, pretrained models (ChemBERTa), convert SMILES to features, for QSAR and molecular ML.

Featurização molecular para ML (100+ featurizadores). ECFP, MACCS, descritores, modelos pré-treinados (ChemBERTa), converter SMILES em features, para QSAR e ML molecular.

Guides machine learning development with experiment tracking, hyperparameter optimization, model registry, and MLOps pipeline integration.

Molecular featurization for ML (100+ featurizers). ECFP, MACCS, descriptors, pretrained models (ChemBERTa), convert SMILES to features, for QSAR and molecular ML.

Production machine-learning engineering workflow for data contracts, reproducible training, model evaluation, deployment, monitoring, and rollback. Use when building, reviewing, or hardening ML systems beyond one-off notebooks.

Build and train graph neural networks for drug discovery, protein modeling, and molecular science using PyTorch-native tools.

Build production ML systems with PyTorch 2.x, TensorFlow, and modern ML frameworks, including model serving, feature engineering, A/B testing, and monitoring.

Molecular featurization for ML (100+ featurizers). ECFP, MACCS, descriptors, pretrained models (ChemBERTa), convert SMILES to features, for QSAR and molecular ML.

Production machine-learning engineering workflow for data contracts, reproducible training, model evaluation, deployment, monitoring, and rollback. Use when building, reviewing, or hardening ML systems beyond one-off notebooks.

Econometrics skill for machine learning methods in causal inference. Activates when the user asks about: "causal forest", "generalized random forest", "GRF", "double machine learning", "DML", "debiased machine learning", "LASSO for variable selection", "post-LASSO", "heterogeneous treatment effects", "CATE", "conditional average treatment effect", "BLP analysis", "CLAN analysis", "causal tree", "honest estimation", "因果森林", "双重机器学习", "异质性处理效应", "条件平均处理效应", "LASSO变量选择", "机器学习因果推断", "去偏机器学习"

Build production ML systems with PyTorch 2.x, TensorFlow, and modern ML frameworks. Implements model serving, feature engineering, A/B testing, and monitoring.

Use when the user wants to train, compare, or export machine learning models using Classification Learner or Regression Learner — including opening the app, loading data, training models, evaluating metrics, comparing results, visualizing plots, testing on held-out data, exploring model interpretability, and exporting trained models. Programmatic access to Classification Learner and Regression Learner apps via AppController.

PyTorch, TensorFlow, neural networks, CNNs, transformers, and deep learning for production

Molecular featurization for ML (100+ featurizers). ECFP, MACCS, descriptors, pretrained models (ChemBERTa), convert SMILES to features, for QSAR and molecular ML.

Convert chemical structures (SMILES or RDKit molecules) into numerical representations for machine learning, covering 100+ featurizers including ECFP, MACCS, descriptors, and pretrained models like ChemBERTa, with support for QSAR modeling and virtual screening.

Multimodal Learning with Transformers: A Survey

Train, evaluate, export, and run inference for Masked Auto-Encoder (MAE) models for self-supervised pretraining and fine-tuning of visual representations.

Loads Therapeutics Data Commons (TDC, PyTDC) AI-ready drug-discovery datasets and benchmarks — ADME, toxicity, drug-target interaction (DTI), scaffold splits, and molecular oracles for therapeutic ML and pharmacological prediction. Use when fetching a standardized benchmark dataset, applying scaffold or cold-split evaluation, or sourcing labeled molecules for ADMET, toxicity, or DTI modeling. Sources data, splits, and oracles only — defer molecular featurization (ECFP/fingerprints), model training, and transformers to a molecular-ML skill (e.g. deepchem). Part of the AlterLab Academic Skills suite.

Featurizes molecules for machine learning with molfeat (100+ featurizers) — ECFP/MACCS/MAP4 fingerprints, RDKit and Mordred physicochemical descriptors, and pretrained embeddings (ChemBERTa, ChemGPT, GIN) exposed as scikit-learn transformers that convert SMILES into feature vectors. Use when turning molecules into ML-ready feature matrices for QSAR/QSPR or virtual screening, or benchmarking fingerprint against descriptor and embedding representations; for training models and MoleculeNet benchmarks on those features prefer alterlab-deepchem, and for low-level fingerprint or descriptor primitives prefer alterlab-rdkit. Part of the AlterLab Academic Skills suite.

Run and analyze molecular dynamics simulations with OpenMM and MDAnalysis. Set up protein/small molecule systems, define force fields, run energy minimization and production MD, analyze trajectories (RMSD, RMSF, contact maps, free energy surfaces).

Matryoshka Representation Learning

Recursive self-improving holon λ(ο,Κ,Σ).τ' for knowledge compounding and schema evolution. USE WHEN learning, improving, optimizing, assessing, reflecting, debugging, synthesizing, or refining—whether human, AI, or organizational. Triggers on /learn, /compound, /improve, /refine, /optimize, /assess, /reflect, "lessons learned", "best practices", "continuous improvement". Preserves Κ-monotonicity, η≥4, homoiconicity.

Multimodal Few-Shot Learning with Frozen Language Models

Dolphins: Multimodal Language Model for Driving

Orchestrates three frontier models to debate a question and synthesizes their best insights into a single superior answer.

Computer vision engineering skill for object detection, image segmentation, and visual AI systems. Covers CNN and Vision Transformer architectures, YOLO/Faster R-CNN/DETR detection, Mask R-CNN/SAM segmentation, and production deployment with ONNX/TensorRT. Includes PyTorch, torchvision, Ultralytics, Detectron2, and MMDetection frameworks. Use when building detection pipelines, training custom models, optimizing inference, or deploying vision systems.